REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vkr_1_E DATA FIRST_RESID 1 DATA SEQUENCE GIDPNYRTSR QVVGEHQGHK VYGPVDPPKV LGIHGTIVGV DFDLCIADGS DATA SEQUENCE CITACPVNVF QWYDTPGHPA SEKKADPINE QACIFCMACV NVCPVAAIDV DATA SEQUENCE KPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 I N 1.381 121.953 120.570 0.003 0.000 2.845 2 I HA 0.162 4.332 4.170 0.000 0.000 0.296 2 I C -0.126 176.001 176.117 0.017 0.000 1.216 2 I CA -0.030 61.258 61.300 -0.019 0.000 1.438 2 I CB 0.633 38.597 38.000 -0.060 0.000 1.342 2 I HN 0.463 nan 8.210 nan 0.000 0.577 3 D N 9.950 130.369 120.400 0.031 0.000 2.382 3 D HA 0.105 4.745 4.640 0.000 0.000 0.259 3 D C -1.581 174.814 176.300 0.159 0.000 1.224 3 D CA -2.007 52.043 54.000 0.084 0.000 0.894 3 D CB 1.050 41.908 40.800 0.097 0.000 1.127 3 D HN 0.299 nan 8.370 nan 0.000 0.487 4 P HA -0.065 nan 4.420 nan 0.000 0.230 4 P C 0.132 177.460 177.300 0.046 0.000 1.158 4 P CA 0.588 63.750 63.100 0.102 0.000 0.769 4 P CB 0.373 32.102 31.700 0.047 0.000 0.807 5 N N -0.591 118.130 118.700 0.036 0.000 2.238 5 N HA 0.010 4.751 4.740 0.000 0.000 0.222 5 N C 1.442 176.908 175.510 -0.074 0.000 1.133 5 N CA -0.180 52.844 53.050 -0.042 0.000 0.854 5 N CB -0.208 38.268 38.487 -0.017 0.000 1.041 5 N HN 0.311 nan 8.380 nan 0.000 0.510 6 Y N 1.149 121.389 120.300 -0.099 0.000 2.207 6 Y HA -0.107 4.443 4.550 0.000 0.000 0.287 6 Y C 2.182 177.976 175.900 -0.176 0.000 1.156 6 Y CA 0.985 59.007 58.100 -0.130 0.000 1.182 6 Y CB -0.498 37.851 38.460 -0.184 0.000 0.979 6 Y HN -0.153 nan 8.280 nan 0.000 0.521 7 R N 0.346 120.219 120.500 -1.045 0.000 2.113 7 R HA -0.155 4.185 4.340 0.000 0.000 0.231 7 R C 2.416 178.603 176.300 -0.188 0.000 1.129 7 R CA 2.303 57.977 56.100 -0.710 0.000 0.915 7 R CB -1.181 28.710 30.300 -0.681 0.000 0.837 7 R HN 0.326 nan 8.270 nan 0.000 0.430 8 T N 0.266 114.717 114.554 -0.172 0.000 2.802 8 T HA -0.174 4.176 4.350 0.000 0.000 0.269 8 T C 1.731 176.420 174.700 -0.018 0.000 1.062 8 T CA 1.891 63.950 62.100 -0.068 0.000 1.133 8 T CB -0.182 68.642 68.868 -0.073 0.000 0.852 8 T HN 0.503 nan 8.240 nan 0.000 0.485 9 S N -1.087 114.608 115.700 -0.008 0.000 2.512 9 S HA 0.344 4.814 4.470 0.000 0.000 0.216 9 S C 0.626 175.277 174.600 0.084 0.000 1.006 9 S CA -0.593 57.628 58.200 0.036 0.000 0.915 9 S CB 0.566 63.788 63.200 0.037 0.000 0.824 9 S HN 0.240 nan 8.310 nan 0.000 0.497 10 R N 1.085 121.668 120.500 0.138 0.000 2.637 10 R HA 0.565 4.905 4.340 0.000 0.000 0.291 10 R C -0.477 175.964 176.300 0.236 0.000 0.963 10 R CA -0.581 55.647 56.100 0.213 0.000 0.901 10 R CB 0.985 31.485 30.300 0.332 0.000 1.160 10 R HN 0.129 nan 8.270 nan 0.000 0.457 11 Q N 0.722 120.606 119.800 0.139 0.000 2.222 11 Q HA 0.395 4.735 4.340 0.000 0.000 0.211 11 Q C -0.501 175.493 176.000 -0.010 0.000 1.013 11 Q CA -0.558 55.289 55.803 0.073 0.000 0.993 11 Q CB 1.628 30.383 28.738 0.028 0.000 1.151 11 Q HN 0.352 nan 8.270 nan 0.000 0.544 12 V N 0.846 120.687 119.914 -0.123 0.000 2.644 12 V HA 0.322 4.442 4.120 0.000 0.000 0.295 12 V C 0.311 176.326 176.094 -0.132 0.000 1.053 12 V CA -0.408 61.741 62.300 -0.251 0.000 0.987 12 V CB 1.468 33.101 31.823 -0.316 0.000 1.006 12 V HN 0.566 nan 8.190 nan 0.000 0.472 13 V N 0.649 120.488 119.914 -0.126 0.000 2.793 13 V HA 0.844 4.965 4.120 0.000 0.000 0.361 13 V C 0.216 176.263 176.094 -0.078 0.000 1.298 13 V CA 0.056 62.312 62.300 -0.073 0.000 1.343 13 V CB -0.155 31.647 31.823 -0.035 0.000 1.410 13 V HN 1.409 nan 8.190 nan 0.000 0.656 14 G N 0.111 108.847 108.800 -0.108 0.000 2.316 14 G HA2 0.306 4.266 3.960 0.000 0.000 0.468 14 G HA3 0.306 4.266 3.960 0.000 0.000 0.468 14 G C -1.505 173.305 174.900 -0.149 0.000 1.523 14 G CA -0.720 44.319 45.100 -0.102 0.000 0.972 14 G HN 0.338 nan 8.290 nan 0.000 0.667 15 E N -0.423 119.701 120.200 -0.126 0.000 2.277 15 E HA 0.673 5.023 4.350 0.000 0.000 0.266 15 E C -0.811 175.707 176.600 -0.136 0.000 0.901 15 E CA -0.979 55.328 56.400 -0.155 0.000 0.782 15 E CB 1.740 31.362 29.700 -0.130 0.000 1.228 15 E HN 0.568 nan 8.360 nan 0.000 0.424 16 H N 2.882 121.696 119.070 -0.427 0.000 2.924 16 H HA 0.125 4.681 4.556 0.000 0.000 0.333 16 H C -0.817 174.075 175.328 -0.728 0.000 0.979 16 H CA -0.342 55.410 56.048 -0.492 0.000 1.326 16 H CB 0.872 30.322 29.762 -0.520 0.000 1.600 16 H HN 0.674 nan 8.280 nan 0.000 0.520 17 Q N 3.340 122.770 119.800 -0.616 0.000 2.434 17 Q HA -0.260 4.080 4.340 0.000 0.000 0.299 17 Q C 0.991 176.778 176.000 -0.355 0.000 1.286 17 Q CA 1.271 56.784 55.803 -0.484 0.000 0.872 17 Q CB -1.260 27.132 28.738 -0.576 0.000 1.193 17 Q HN 1.207 nan 8.270 nan 0.000 0.466 18 G N -1.065 107.564 108.800 -0.285 0.000 2.213 18 G HA2 -0.308 3.652 3.960 0.000 0.000 0.236 18 G HA3 -0.308 3.652 3.960 0.000 0.000 0.236 18 G C -0.123 174.719 174.900 -0.097 0.000 0.991 18 G CA 0.200 45.213 45.100 -0.145 0.000 0.629 18 G HN 0.829 nan 8.290 nan 0.000 0.517 19 H N -0.069 118.950 119.070 -0.085 0.000 2.621 19 H HA 0.739 5.295 4.556 0.000 0.000 0.360 19 H C -0.122 175.150 175.328 -0.093 0.000 1.163 19 H CA -0.824 55.187 56.048 -0.061 0.000 1.194 19 H CB 1.434 31.173 29.762 -0.038 0.000 1.649 19 H HN 0.151 nan 8.280 nan 0.000 0.532 20 K N 1.111 121.548 120.400 0.063 0.000 2.258 20 K HA 0.315 4.635 4.320 0.000 0.000 0.264 20 K C -0.608 175.876 176.600 -0.194 0.000 1.007 20 K CA -0.508 55.690 56.287 -0.147 0.000 0.941 20 K CB 1.187 33.533 32.500 -0.256 0.000 0.966 20 K HN 0.272 nan 8.250 nan 0.000 0.480 21 V N 3.353 123.048 119.914 -0.366 0.000 2.448 21 V HA 0.246 4.366 4.120 0.000 0.000 0.295 21 V C -1.208 174.689 176.094 -0.328 0.000 1.025 21 V CA -0.839 61.259 62.300 -0.337 0.000 0.859 21 V CB 0.841 32.426 31.823 -0.396 0.000 0.988 21 V HN 0.562 nan 8.190 nan 0.000 0.431 22 Y N 2.803 123.094 120.300 -0.015 0.000 2.342 22 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 22 Y C 1.030 176.956 175.900 0.045 0.000 0.965 22 Y CA -0.262 57.872 58.100 0.057 0.000 1.159 22 Y CB 1.637 40.206 38.460 0.181 0.000 1.157 22 Y HN 0.761 nan 8.280 nan 0.000 0.486 23 G N 3.730 112.615 108.800 0.143 0.000 2.516 23 G HA2 0.400 4.360 3.960 0.000 0.000 0.276 23 G HA3 0.400 4.360 3.960 0.000 0.000 0.276 23 G C -2.545 172.425 174.900 0.117 0.000 1.390 23 G CA -1.305 43.857 45.100 0.103 0.000 1.050 23 G HN 0.370 nan 8.290 nan 0.000 0.519 24 P HA 0.335 nan 4.420 nan 0.000 0.276 24 P C -0.618 176.730 177.300 0.081 0.000 1.244 24 P CA -0.253 62.891 63.100 0.072 0.000 0.801 24 P CB 1.703 33.440 31.700 0.061 0.000 1.006 25 V N -0.284 119.672 119.914 0.070 0.000 2.540 25 V HA 0.618 4.738 4.120 0.000 0.000 0.302 25 V C -1.231 174.905 176.094 0.071 0.000 1.035 25 V CA -0.489 61.860 62.300 0.083 0.000 0.873 25 V CB 1.424 33.291 31.823 0.075 0.000 0.992 25 V HN 0.548 nan 8.190 nan 0.000 0.428 26 D N 6.139 126.588 120.400 0.082 0.000 2.527 26 D HA 0.497 5.137 4.640 0.000 0.000 0.242 26 D C -2.977 173.367 176.300 0.073 0.000 1.285 26 D CA -0.871 53.168 54.000 0.065 0.000 0.886 26 D CB 1.750 42.581 40.800 0.051 0.000 1.402 26 D HN 0.499 nan 8.370 nan 0.000 0.528 27 P HA 0.168 nan 4.420 nan 0.000 0.269 27 P C -1.931 175.403 177.300 0.057 0.000 1.215 27 P CA -1.016 62.135 63.100 0.085 0.000 0.780 27 P CB 0.495 32.242 31.700 0.078 0.000 0.898 28 P HA 0.108 nan 4.420 nan 0.000 0.262 28 P C 0.499 177.877 177.300 0.129 0.000 1.304 28 P CA 0.492 63.646 63.100 0.091 0.000 0.859 28 P CB 0.412 32.146 31.700 0.056 0.000 1.310 29 K N -0.033 120.405 120.400 0.064 0.000 2.243 29 K HA 0.146 4.466 4.320 0.000 0.000 0.201 29 K C 0.720 177.383 176.600 0.104 0.000 1.051 29 K CA 0.451 56.730 56.287 -0.012 0.000 0.970 29 K CB -0.088 32.387 32.500 -0.042 0.000 0.755 29 K HN 0.094 nan 8.250 nan 0.000 0.465 30 V N 1.953 121.960 119.914 0.155 0.000 2.407 30 V HA 0.257 4.377 4.120 0.000 0.000 0.291 30 V C 0.268 176.484 176.094 0.203 0.000 1.018 30 V CA -0.374 62.035 62.300 0.183 0.000 0.842 30 V CB 1.667 33.560 31.823 0.117 0.000 0.996 30 V HN -0.075 nan 8.190 nan 0.000 0.426 31 L N 3.714 125.084 121.223 0.245 0.000 3.039 31 L HA 0.618 4.958 4.340 0.000 0.000 0.269 31 L C 1.333 178.342 176.870 0.232 0.000 1.169 31 L CA 1.182 56.171 54.840 0.248 0.000 0.986 31 L CB 0.312 42.552 42.059 0.302 0.000 1.377 31 L HN 0.977 nan 8.230 nan 0.000 0.575 32 G N 0.767 109.678 108.800 0.186 0.000 2.569 32 G HA2 -0.298 3.662 3.960 0.000 0.000 0.259 32 G HA3 -0.298 3.662 3.960 0.000 0.000 0.259 32 G C -0.140 174.813 174.900 0.089 0.000 1.263 32 G CA -0.061 45.123 45.100 0.140 0.000 0.928 32 G HN 0.056 nan 8.290 nan 0.000 0.572 33 I N 1.168 121.779 120.570 0.068 0.000 2.377 33 I HA 0.390 4.560 4.170 0.000 0.000 0.293 33 I C 0.259 176.402 176.117 0.045 0.000 0.987 33 I CA -0.512 60.745 61.300 -0.072 0.000 1.185 33 I CB 1.537 39.341 38.000 -0.327 0.000 1.341 33 I HN 0.440 nan 8.210 nan 0.000 0.455 34 H N 4.454 123.270 119.070 -0.423 0.000 2.481 34 H HA 0.572 5.128 4.556 0.000 0.000 0.333 34 H C 0.198 175.415 175.328 -0.184 0.000 1.066 34 H CA -0.503 55.362 56.048 -0.303 0.000 1.209 34 H CB 1.864 31.203 29.762 -0.706 0.000 1.445 34 H HN 0.882 nan 8.280 nan 0.000 0.488 35 G N 1.866 110.739 108.800 0.121 0.000 2.675 35 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 35 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 35 G C 0.194 175.269 174.900 0.292 0.000 1.215 35 G CA -0.116 45.028 45.100 0.073 0.000 0.777 35 G HN 0.572 nan 8.290 nan 0.000 0.638 36 T N 1.091 115.791 114.554 0.243 0.000 3.138 36 T HA 0.219 4.569 4.350 0.000 0.000 0.245 36 T C 2.589 177.373 174.700 0.139 0.000 0.982 36 T CA 1.118 63.367 62.100 0.249 0.000 1.134 36 T CB 0.009 69.024 68.868 0.246 0.000 1.032 36 T HN 0.452 nan 8.240 nan 0.000 0.442 37 I N 1.546 122.184 120.570 0.112 0.000 2.202 37 I HA -0.017 4.153 4.170 0.000 0.000 0.242 37 I C 0.242 176.433 176.117 0.123 0.000 1.091 37 I CA 0.966 62.336 61.300 0.116 0.000 1.368 37 I CB 0.080 38.163 38.000 0.138 0.000 1.058 37 I HN 0.017 nan 8.210 nan 0.000 0.410 38 V N 1.429 121.386 119.914 0.073 0.000 2.326 38 V HA 0.517 4.637 4.120 0.000 0.000 0.281 38 V C 0.250 176.374 176.094 0.051 0.000 1.015 38 V CA -0.689 61.640 62.300 0.048 0.000 0.823 38 V CB 0.803 32.577 31.823 -0.083 0.000 1.009 38 V HN 0.244 nan 8.190 nan 0.000 0.436 39 G N 3.506 112.363 108.800 0.095 0.000 2.335 39 G HA2 0.595 4.555 3.960 0.000 0.000 0.316 39 G HA3 0.595 4.555 3.960 0.000 0.000 0.316 39 G C -0.906 173.975 174.900 -0.032 0.000 1.129 39 G CA -0.400 44.697 45.100 -0.004 0.000 0.899 39 G HN 0.515 nan 8.290 nan 0.000 0.448 40 V N 3.012 122.896 119.914 -0.051 0.000 2.444 40 V HA 0.225 4.345 4.120 0.000 0.000 0.294 40 V C -0.627 175.433 176.094 -0.057 0.000 1.022 40 V CA -0.967 61.358 62.300 0.042 0.000 0.850 40 V CB 1.791 33.782 31.823 0.281 0.000 0.992 40 V HN 0.750 nan 8.190 nan 0.000 0.426 41 D N 4.230 124.612 120.400 -0.030 0.000 2.402 41 D HA 0.154 4.795 4.640 0.000 0.000 0.235 41 D C 0.799 177.201 176.300 0.170 0.000 1.226 41 D CA -0.213 53.779 54.000 -0.013 0.000 0.918 41 D CB 0.562 41.338 40.800 -0.040 0.000 1.043 41 D HN 0.337 nan 8.370 nan 0.000 0.506 42 F N 1.536 121.452 119.950 -0.058 0.000 2.307 42 F HA -0.124 4.403 4.527 0.000 0.000 0.301 42 F C 1.824 177.492 175.800 -0.219 0.000 1.076 42 F CA 0.656 58.572 58.000 -0.140 0.000 1.383 42 F CB -0.206 38.686 39.000 -0.180 0.000 1.055 42 F HN 0.398 nan 8.300 nan 0.000 0.526 43 D N -0.611 119.869 120.400 0.134 0.000 2.347 43 D HA 0.005 4.645 4.640 0.000 0.000 0.213 43 D C 2.317 178.743 176.300 0.210 0.000 0.985 43 D CA 0.541 54.676 54.000 0.225 0.000 0.879 43 D CB 0.188 41.139 40.800 0.251 0.000 0.919 43 D HN 0.296 nan 8.370 nan 0.000 0.526 44 L N -0.177 121.120 121.223 0.124 0.000 2.467 44 L HA 0.145 4.485 4.340 0.000 0.000 0.213 44 L C 1.147 178.063 176.870 0.077 0.000 1.053 44 L CA -0.150 54.747 54.840 0.095 0.000 0.847 44 L CB 0.383 42.477 42.059 0.059 0.000 1.075 44 L HN -0.018 nan 8.230 nan 0.000 0.479 45 C N 1.872 121.211 119.300 0.065 0.000 2.523 45 C HA -0.055 4.405 4.460 0.000 0.000 0.406 45 C C 1.789 176.797 174.990 0.030 0.000 1.449 45 C CA 0.055 59.095 59.018 0.036 0.000 1.588 45 C CB -0.644 27.112 27.740 0.027 0.000 2.514 45 C HN 0.457 nan 8.230 nan 0.000 0.606 46 I N 5.672 126.264 120.570 0.036 0.000 4.018 46 I HA 0.254 4.424 4.170 0.000 0.000 0.337 46 I C 1.363 177.501 176.117 0.034 0.000 1.327 46 I CA 0.895 62.218 61.300 0.037 0.000 1.100 46 I CB -0.326 37.694 38.000 0.033 0.000 1.025 46 I HN 1.006 nan 8.210 nan 0.000 0.396 47 A N 1.491 124.352 122.820 0.068 0.000 2.876 47 A HA -0.293 4.027 4.320 0.000 0.000 0.287 47 A C 1.036 178.733 177.584 0.188 0.000 1.455 47 A CA 1.038 53.179 52.037 0.173 0.000 0.744 47 A CB -2.524 16.498 19.000 0.037 0.000 1.041 47 A HN 0.665 nan 8.150 nan 0.000 0.500 48 D N -0.385 120.089 120.400 0.122 0.000 2.117 48 D HA 0.268 4.908 4.640 0.000 0.000 0.198 48 D C 1.769 178.155 176.300 0.143 0.000 0.982 48 D CA 2.541 56.596 54.000 0.092 0.000 0.828 48 D CB -0.155 40.664 40.800 0.031 0.000 0.967 48 D HN 1.954 nan 8.370 nan 0.000 0.464 49 G N -1.112 107.758 108.800 0.117 0.000 2.141 49 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 49 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 49 G C 1.258 176.110 174.900 -0.080 0.000 0.982 49 G CA 0.740 45.860 45.100 0.034 0.000 0.662 49 G HN 0.331 nan 8.290 nan 0.000 0.527 50 S N -0.275 115.378 115.700 -0.078 0.000 2.383 50 S HA -0.175 4.295 4.470 0.000 0.000 0.227 50 S C 2.844 177.353 174.600 -0.152 0.000 1.026 50 S CA 2.074 60.222 58.200 -0.086 0.000 0.981 50 S CB -0.722 62.443 63.200 -0.059 0.000 0.818 50 S HN 1.482 nan 8.310 nan 0.000 0.472 51 C N 1.966 121.108 119.300 -0.264 0.000 2.413 51 C HA 0.043 4.503 4.460 0.000 0.000 0.276 51 C C 2.344 177.129 174.990 -0.342 0.000 1.248 51 C CA 0.124 58.902 59.018 -0.399 0.000 1.742 51 C CB -1.667 25.584 27.740 -0.816 0.000 2.017 51 C HN 0.492 nan 8.230 nan 0.000 0.481 52 I N 1.459 121.797 120.570 -0.387 0.000 2.353 52 I HA -0.139 4.032 4.170 0.000 0.000 0.248 52 I C 2.722 178.757 176.117 -0.136 0.000 1.119 52 I CA 1.847 62.989 61.300 -0.264 0.000 1.417 52 I CB -0.999 36.699 38.000 -0.502 0.000 1.078 52 I HN 0.382 nan 8.210 nan 0.000 0.421 53 T N 0.679 115.158 114.554 -0.126 0.000 2.951 53 T HA -0.006 4.344 4.350 0.000 0.000 0.268 53 T C 1.829 176.506 174.700 -0.037 0.000 1.073 53 T CA 1.313 63.376 62.100 -0.062 0.000 1.134 53 T CB 0.023 68.867 68.868 -0.040 0.000 0.884 53 T HN 0.466 nan 8.240 nan 0.000 0.479 54 A N -0.187 122.610 122.820 -0.039 0.000 2.014 54 A HA 0.181 4.501 4.320 0.000 0.000 0.210 54 A C 1.404 178.994 177.584 0.010 0.000 1.188 54 A CA -0.193 51.835 52.037 -0.014 0.000 0.731 54 A CB -0.522 18.467 19.000 -0.019 0.000 0.858 54 A HN 0.527 nan 8.150 nan 0.000 0.464 55 C N 2.953 122.278 119.300 0.041 0.000 2.638 55 C HA 0.284 4.744 4.460 0.000 0.000 0.410 55 C C -0.333 174.668 174.990 0.018 0.000 1.404 55 C CA -0.782 58.278 59.018 0.069 0.000 1.651 55 C CB 0.074 27.923 27.740 0.180 0.000 2.495 55 C HN 0.491 nan 8.230 nan 0.000 0.606 56 P HA -0.000 nan 4.420 nan 0.000 0.233 56 P C 0.433 177.712 177.300 -0.035 0.000 1.167 56 P CA 1.195 64.284 63.100 -0.019 0.000 0.770 56 P CB 0.081 31.767 31.700 -0.023 0.000 0.837 57 V N -0.473 119.411 119.914 -0.051 0.000 2.909 57 V HA 0.221 4.341 4.120 0.000 0.000 0.362 57 V C -0.029 176.017 176.094 -0.081 0.000 1.356 57 V CA -0.453 61.803 62.300 -0.073 0.000 1.195 57 V CB -1.369 30.390 31.823 -0.107 0.000 1.256 57 V HN 0.021 nan 8.190 nan 0.000 0.567 58 N N -0.097 118.569 118.700 -0.056 0.000 2.725 58 N HA -0.171 4.569 4.740 0.000 0.000 0.251 58 N C 0.925 176.367 175.510 -0.113 0.000 1.031 58 N CA 0.844 53.861 53.050 -0.056 0.000 0.720 58 N CB -0.891 37.567 38.487 -0.048 0.000 0.930 58 N HN 0.314 nan 8.380 nan 0.000 0.543 59 V N -1.207 118.594 119.914 -0.188 0.000 2.358 59 V HA -0.075 4.045 4.120 0.000 0.000 0.246 59 V C 0.891 176.668 176.094 -0.529 0.000 1.047 59 V CA 1.581 63.623 62.300 -0.430 0.000 1.035 59 V CB -0.259 31.151 31.823 -0.689 0.000 0.658 59 V HN 0.313 nan 8.190 nan 0.000 0.452 60 F N 0.543 120.432 119.950 -0.101 0.000 2.425 60 F HA 0.601 5.128 4.527 0.000 0.000 0.331 60 F C 0.271 175.981 175.800 -0.150 0.000 1.085 60 F CA -0.772 57.154 58.000 -0.123 0.000 1.028 60 F CB 1.027 39.920 39.000 -0.178 0.000 1.177 60 F HN 0.107 nan 8.300 nan 0.000 0.487 61 Q N 1.176 121.012 119.800 0.061 0.000 2.340 61 Q HA 0.319 4.659 4.340 0.000 0.000 0.276 61 Q C -1.817 174.234 176.000 0.085 0.000 1.048 61 Q CA -1.040 54.763 55.803 -0.001 0.000 0.832 61 Q CB 1.396 30.167 28.738 0.054 0.000 1.373 61 Q HN 0.741 nan 8.270 nan 0.000 0.409 62 W N 1.911 123.280 121.300 0.114 0.000 2.314 62 W HA 0.076 4.736 4.660 0.000 0.000 0.339 62 W C -0.330 176.283 176.519 0.156 0.000 1.293 62 W CA 0.120 57.519 57.345 0.090 0.000 1.288 62 W CB 0.304 29.788 29.460 0.040 0.000 1.186 62 W HN 0.574 nan 8.180 nan 0.000 0.566 63 Y N 3.583 124.060 120.300 0.295 0.000 2.373 63 Y HA 0.197 4.747 4.550 0.000 0.000 0.336 63 Y C -0.292 175.621 175.900 0.023 0.000 0.979 63 Y CA -1.231 56.948 58.100 0.131 0.000 1.080 63 Y CB 0.920 39.434 38.460 0.090 0.000 1.190 63 Y HN 0.289 nan 8.280 nan 0.000 0.446 64 D N 4.120 124.248 120.400 -0.453 0.000 2.308 64 D HA 0.173 4.813 4.640 0.000 0.000 0.251 64 D C -0.311 175.593 176.300 -0.660 0.000 1.127 64 D CA 0.271 54.008 54.000 -0.440 0.000 0.876 64 D CB 1.546 42.203 40.800 -0.238 0.000 1.176 64 D HN 0.654 nan 8.370 nan 0.000 0.446 65 T N -1.063 113.243 114.554 -0.413 0.000 3.418 65 T HA 0.283 4.633 4.350 0.000 0.000 0.315 65 T C -2.754 171.873 174.700 -0.121 0.000 1.447 65 T CA -1.747 60.181 62.100 -0.287 0.000 1.641 65 T CB 1.120 69.820 68.868 -0.280 0.000 0.904 65 T HN 0.045 nan 8.240 nan 0.000 0.640 66 P HA 0.301 nan 4.420 nan 0.000 0.264 66 P C 1.216 178.509 177.300 -0.013 0.000 1.193 66 P CA 1.042 64.108 63.100 -0.057 0.000 0.763 66 P CB 0.511 32.178 31.700 -0.055 0.000 0.810 67 G N 1.280 110.076 108.800 -0.007 0.000 2.176 67 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 67 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 67 G C 0.327 175.236 174.900 0.016 0.000 0.979 67 G CA -0.086 45.014 45.100 -0.001 0.000 0.641 67 G HN 0.830 nan 8.290 nan 0.000 0.530 68 H N 2.462 121.509 119.070 -0.038 0.000 2.803 68 H HA 0.248 4.804 4.556 0.000 0.000 0.330 68 H C -0.777 174.538 175.328 -0.021 0.000 1.057 68 H CA -0.503 55.532 56.048 -0.020 0.000 1.458 68 H CB 1.728 31.476 29.762 -0.022 0.000 1.470 68 H HN 0.140 nan 8.280 nan 0.000 0.560 69 P HA -0.091 nan 4.420 nan 0.000 0.222 69 P C 0.784 178.035 177.300 -0.081 0.000 1.147 69 P CA 1.172 64.143 63.100 -0.215 0.000 0.790 69 P CB 0.259 31.804 31.700 -0.257 0.000 0.780 70 A N -0.494 122.354 122.820 0.045 0.000 2.044 70 A HA 0.264 4.584 4.320 0.000 0.000 0.213 70 A C 0.999 178.650 177.584 0.112 0.000 1.169 70 A CA 1.029 53.143 52.037 0.129 0.000 0.724 70 A CB -0.180 18.946 19.000 0.210 0.000 0.840 70 A HN 0.405 nan 8.150 nan 0.000 0.463 71 S N -2.152 113.642 115.700 0.157 0.000 2.597 71 S HA 0.356 4.826 4.470 0.000 0.000 0.274 71 S C -0.516 174.085 174.600 0.001 0.000 1.132 71 S CA -0.496 57.721 58.200 0.028 0.000 0.835 71 S CB 0.602 63.791 63.200 -0.017 0.000 1.092 71 S HN 0.092 nan 8.310 nan 0.000 0.457 72 E N 0.240 120.395 120.200 -0.074 0.000 2.447 72 E HA 0.244 4.594 4.350 0.000 0.000 0.195 72 E C 0.007 176.502 176.600 -0.176 0.000 1.028 72 E CA 0.301 56.638 56.400 -0.105 0.000 0.876 72 E CB 0.350 29.985 29.700 -0.108 0.000 0.885 72 E HN 0.528 nan 8.360 nan 0.000 0.500 73 K N 0.552 120.835 120.400 -0.196 0.000 2.443 73 K HA 0.456 4.776 4.320 0.000 0.000 0.251 73 K C -1.074 175.461 176.600 -0.110 0.000 0.972 73 K CA -0.511 55.656 56.287 -0.201 0.000 0.833 73 K CB 1.951 34.254 32.500 -0.328 0.000 1.317 73 K HN -0.249 nan 8.250 nan 0.000 0.441 74 K N 0.134 120.531 120.400 -0.004 0.000 2.533 74 K HA 0.515 4.835 4.320 0.000 0.000 0.272 74 K C -1.712 174.980 176.600 0.153 0.000 0.985 74 K CA -0.821 55.425 56.287 -0.068 0.000 0.876 74 K CB 2.077 34.131 32.500 -0.743 0.000 1.452 74 K HN 0.582 nan 8.250 nan 0.000 0.439 75 A N 1.738 124.599 122.820 0.067 0.000 2.415 75 A HA 0.223 4.543 4.320 0.000 0.000 0.309 75 A C -0.908 176.900 177.584 0.373 0.000 1.356 75 A CA 0.041 52.132 52.037 0.090 0.000 0.998 75 A CB -0.316 18.566 19.000 -0.197 0.000 1.145 75 A HN 0.651 nan 8.150 nan 0.000 0.545 76 D N 3.010 123.631 120.400 0.368 0.000 2.177 76 D HA 0.467 5.107 4.640 0.000 0.000 0.247 76 D C -2.237 174.151 176.300 0.147 0.000 1.063 76 D CA -1.758 52.489 54.000 0.412 0.000 0.867 76 D CB 1.531 42.512 40.800 0.301 0.000 1.168 76 D HN 0.241 nan 8.370 nan 0.000 0.445 77 P HA 0.160 nan 4.420 nan 0.000 0.212 77 P C 0.692 177.758 177.300 -0.389 0.000 1.816 77 P CA -0.111 62.736 63.100 -0.421 0.000 0.944 77 P CB -0.242 31.223 31.700 -0.393 0.000 1.896 78 I N 0.613 121.082 120.570 -0.167 0.000 3.083 78 I HA -0.091 4.079 4.170 0.000 0.000 0.273 78 I C 0.027 176.124 176.117 -0.033 0.000 1.297 78 I CA 1.056 62.366 61.300 0.016 0.000 1.452 78 I CB -0.086 37.937 38.000 0.037 0.000 1.078 78 I HN 0.012 nan 8.210 nan 0.000 0.484 79 N N -0.022 118.600 118.700 -0.131 0.000 2.588 79 N HA 0.012 4.752 4.740 0.000 0.000 0.298 79 N C 0.858 176.270 175.510 -0.164 0.000 1.718 79 N CA -0.063 52.915 53.050 -0.120 0.000 0.888 79 N CB 0.341 38.758 38.487 -0.117 0.000 1.389 79 N HN 0.290 nan 8.380 nan 0.000 0.491 80 E N 0.581 120.684 120.200 -0.163 0.000 2.333 80 E HA -0.216 4.134 4.350 0.000 0.000 0.198 80 E C 1.113 177.658 176.600 -0.091 0.000 1.007 80 E CA 1.095 57.402 56.400 -0.155 0.000 0.845 80 E CB 0.168 29.797 29.700 -0.117 0.000 0.766 80 E HN 0.288 nan 8.360 nan 0.000 0.507 81 Q N -0.166 119.594 119.800 -0.067 0.000 2.369 81 Q HA 0.009 4.349 4.340 0.000 0.000 0.206 81 Q C 1.799 177.746 176.000 -0.088 0.000 0.963 81 Q CA 1.125 56.901 55.803 -0.045 0.000 0.894 81 Q CB 0.263 28.985 28.738 -0.027 0.000 0.965 81 Q HN 0.473 nan 8.270 nan 0.000 0.475 82 A N -0.146 122.598 122.820 -0.128 0.000 2.178 82 A HA -0.016 4.305 4.320 0.000 0.000 0.211 82 A C 1.109 178.548 177.584 -0.241 0.000 1.157 82 A CA -0.155 51.788 52.037 -0.155 0.000 0.780 82 A CB -0.285 18.633 19.000 -0.137 0.000 0.828 82 A HN 0.392 nan 8.150 nan 0.000 0.476 83 C N 1.895 121.016 119.300 -0.298 0.000 2.634 83 C HA 0.325 4.785 4.460 0.000 0.000 0.418 83 C C 1.415 175.884 174.990 -0.869 0.000 1.373 83 C CA 0.068 58.816 59.018 -0.449 0.000 1.756 83 C CB -0.638 26.897 27.740 -0.342 0.000 2.589 83 C HN 0.623 nan 8.230 nan 0.000 0.602 84 I N 4.026 124.165 120.570 -0.718 0.000 3.877 84 I HA 0.373 4.543 4.170 0.000 0.000 0.332 84 I C 0.151 175.956 176.117 -0.519 0.000 1.525 84 I CA -0.350 60.496 61.300 -0.756 0.000 1.146 84 I CB -1.493 36.333 38.000 -0.289 0.000 1.137 84 I HN 0.709 nan 8.210 nan 0.000 0.424 85 F N 0.271 120.219 119.950 -0.002 0.000 3.074 85 F HA -0.264 4.263 4.527 0.000 0.000 0.287 85 F C 2.023 177.829 175.800 0.010 0.000 0.932 85 F CA 0.654 58.657 58.000 0.006 0.000 0.995 85 F CB -2.735 36.267 39.000 0.002 0.000 0.966 85 F HN 0.549 nan 8.300 nan 0.000 0.721 86 C N -1.909 117.433 119.300 0.071 0.000 2.448 86 C HA 0.053 4.513 4.460 0.000 0.000 0.280 86 C C 2.144 177.178 174.990 0.073 0.000 1.398 86 C CA 0.605 59.660 59.018 0.061 0.000 1.774 86 C CB 0.021 27.774 27.740 0.021 0.000 1.888 86 C HN 0.756 nan 8.230 nan 0.000 0.519 87 M N -0.586 119.068 119.600 0.091 0.000 2.970 87 M HA -0.235 4.245 4.480 0.000 0.000 0.202 87 M C 1.283 177.620 176.300 0.060 0.000 0.601 87 M CA 1.079 56.430 55.300 0.085 0.000 0.767 87 M CB -2.570 30.076 32.600 0.076 0.000 2.747 87 M HN 0.701 nan 8.290 nan 0.000 0.312 88 A N 0.025 122.876 122.820 0.052 0.000 1.883 88 A HA -0.200 4.120 4.320 0.000 0.000 0.217 88 A C 2.292 179.892 177.584 0.027 0.000 1.186 88 A CA 2.662 54.719 52.037 0.033 0.000 0.624 88 A CB -1.119 17.897 19.000 0.026 0.000 0.822 88 A HN 1.013 nan 8.150 nan 0.000 0.444 89 C N -1.268 118.060 119.300 0.047 0.000 2.413 89 C HA -0.065 4.395 4.460 0.000 0.000 0.276 89 C C 2.364 177.353 174.990 -0.002 0.000 1.236 89 C CA 0.892 59.916 59.018 0.011 0.000 1.735 89 C CB -1.762 26.030 27.740 0.086 0.000 2.031 89 C HN 0.345 nan 8.230 nan 0.000 0.474 90 V N 2.694 122.632 119.914 0.040 0.000 2.392 90 V HA -0.206 3.914 4.120 0.000 0.000 0.249 90 V C 2.265 178.367 176.094 0.014 0.000 1.059 90 V CA 2.555 64.875 62.300 0.034 0.000 1.051 90 V CB -0.961 30.894 31.823 0.054 0.000 0.658 90 V HN 0.565 nan 8.190 nan 0.000 0.455 91 N N 0.106 118.815 118.700 0.014 0.000 2.422 91 N HA -0.024 4.716 4.740 0.000 0.000 0.181 91 N C 1.467 176.975 175.510 -0.003 0.000 1.080 91 N CA 1.211 54.266 53.050 0.008 0.000 0.893 91 N CB 0.369 38.864 38.487 0.013 0.000 0.973 91 N HN 0.602 nan 8.380 nan 0.000 0.456 92 V N -3.128 116.777 119.914 -0.015 0.000 3.565 92 V HA 0.271 4.391 4.120 0.000 0.000 0.260 92 V C 1.016 177.088 176.094 -0.037 0.000 1.231 92 V CA -0.545 61.739 62.300 -0.026 0.000 1.100 92 V CB -0.646 31.155 31.823 -0.036 0.000 0.807 92 V HN 0.135 nan 8.190 nan 0.000 0.454 93 C N 4.747 124.021 119.300 -0.045 0.000 2.648 93 C HA 0.401 4.861 4.460 0.000 0.000 0.415 93 C C 0.218 175.194 174.990 -0.023 0.000 1.366 93 C CA -0.546 58.442 59.018 -0.049 0.000 1.756 93 C CB 0.716 28.421 27.740 -0.058 0.000 2.549 93 C HN 0.540 nan 8.230 nan 0.000 0.597 94 P HA -0.043 nan 4.420 nan 0.000 0.229 94 P C 0.767 178.067 177.300 -0.000 0.000 1.160 94 P CA 1.203 64.300 63.100 -0.006 0.000 0.777 94 P CB 0.138 31.837 31.700 -0.002 0.000 0.814 95 V N -1.093 118.821 119.914 -0.000 0.000 3.276 95 V HA 0.575 4.695 4.120 0.000 0.000 0.319 95 V C 0.572 176.671 176.094 0.007 0.000 1.427 95 V CA 0.222 62.527 62.300 0.008 0.000 1.102 95 V CB -1.147 30.686 31.823 0.015 0.000 1.020 95 V HN 0.201 nan 8.190 nan 0.000 0.456 96 A N 0.628 123.448 122.820 0.001 0.000 2.610 96 A HA -0.176 4.144 4.320 0.000 0.000 0.299 96 A C 1.367 178.953 177.584 0.004 0.000 1.487 96 A CA 1.084 53.123 52.037 0.003 0.000 0.743 96 A CB -1.786 17.219 19.000 0.008 0.000 1.070 96 A HN 1.726 nan 8.150 nan 0.000 0.439 97 A N -0.743 122.076 122.820 -0.001 0.000 2.275 97 A HA 0.558 4.878 4.320 0.000 0.000 0.212 97 A C 0.720 178.304 177.584 -0.001 0.000 1.201 97 A CA 0.917 52.956 52.037 0.004 0.000 0.843 97 A CB 0.047 19.058 19.000 0.018 0.000 0.873 97 A HN 0.934 nan 8.150 nan 0.000 0.492 98 I N 0.164 120.736 120.570 0.002 0.000 2.474 98 I HA 0.343 4.513 4.170 0.000 0.000 0.294 98 I C -1.126 175.015 176.117 0.039 0.000 1.005 98 I CA -0.677 60.641 61.300 0.029 0.000 1.113 98 I CB 1.940 39.970 38.000 0.049 0.000 1.289 98 I HN 0.084 nan 8.210 nan 0.000 0.436 99 D N 6.044 126.475 120.400 0.051 0.000 2.788 99 D HA 0.374 5.014 4.640 0.000 0.000 0.247 99 D C -1.824 174.552 176.300 0.127 0.000 1.236 99 D CA -0.245 53.807 54.000 0.086 0.000 0.898 99 D CB 2.919 43.782 40.800 0.105 0.000 1.401 99 D HN 0.336 nan 8.370 nan 0.000 0.549 100 V N 3.695 123.681 119.914 0.121 0.000 2.628 100 V HA 0.672 4.792 4.120 0.000 0.000 0.306 100 V C -1.338 174.816 176.094 0.100 0.000 1.045 100 V CA -0.488 61.893 62.300 0.135 0.000 0.905 100 V CB 1.819 33.742 31.823 0.166 0.000 0.997 100 V HN 0.622 nan 8.190 nan 0.000 0.436 101 K N 6.781 127.230 120.400 0.081 0.000 2.553 101 K HA 0.583 4.903 4.320 0.000 0.000 0.250 101 K C -2.920 173.650 176.600 -0.050 0.000 0.953 101 K CA -1.684 54.598 56.287 -0.010 0.000 0.800 101 K CB 2.472 34.951 32.500 -0.036 0.000 1.243 101 K HN 0.451 nan 8.250 nan 0.000 0.435 102 P HA -0.074 nan 4.420 nan 0.000 0.272 102 P C -2.376 174.824 177.300 -0.167 0.000 1.210 102 P CA -0.485 62.307 63.100 -0.514 0.000 0.789 102 P CB -0.240 31.003 31.700 -0.763 0.000 0.849 103 P HA 0.000 nan 4.420 nan 0.000 0.216 103 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 103 P CB 0.000 31.727 31.700 0.044 0.000 0.726